A1H83

N-[2-[2-[(3R)-2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethyl]-2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanamide

Created:	2024-04-22
Last modified:	2024-09-11

Find Related PDB Entry
1 entries where A1H83 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	122
Chiral Atom Count	1
Bond Count	129
Aromatic Bond Count	27

2D diagram of A1H83

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-[2-[2-[(3R)-2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethyl]-2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanamide
Systematic Name (OpenEye OEToolkits)	~{N}-[2-[2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethyl]-2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanamide
Formula	C₄₈ H₅₇ N₉ O₈
Molecular Weight	888.022
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN(C)CCCOc1ccc(CCc2nc3cc(ccc3n2CCN4CCN(CC4)CC(=O)NCCOc5cccc6C(=O)N([CH]7CCC(=O)NC7=O)C(=O)c56)c8c(C)onc8C)cc1
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4)CC(=O)NCCOc5cccc6c5C(=O)N(C6=O)C7CCC(=O)NC7=O)CCc8ccc(cc8)OCCCN(C)C
Canonical SMILES	CACTVS	3.385	CN(C)CCCOc1ccc(CCc2nc3cc(ccc3n2CCN4CCN(CC4)CC(=O)NCCOc5cccc6C(=O)N([C@@H]7CCC(=O)NC7=O)C(=O)c56)c8c(C)onc8C)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4)CC(=O)NCCOc5cccc6c5C(=O)N(C6=O)[C@@H]7CCC(=O)NC7=O)CCc8ccc(cc8)OCCCN(C)C
InChI	InChI	1.06	InChI=1S/C48H57N9O8/c1-31-44(32(2)65-52-31)34-12-15-38-37(29-34)50-41(17-11-33-9-13-35(14-10-33)63-27-6-20-53(3)4)56(38)26-25-54-21-23-55(24-22-54)30-43(59)49-19-28-64-40-8-5-7-36-45(40)48(62)57(47(36)61)39-16-18-42(58)51-46(39)60/h5,7-10,12-15,29,39H,6,11,16-28,30H2,1-4H3,(H,49,59)(H,51,58,60)/t39-/m1/s1
InChIKey	InChI	1.06	XOBMVWOYBYSFGT-LDLOPFEMSA-N

Related Resource References

Resource Name	Reference
PubChem	171934746

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.